2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpyrrolidin-3-yl)acetamide

C16H19F3N6OS — CID 24674917

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpyrrolidin-3-yl)acetamide
SMILESNn1c(SCC(=O)NC2CCN(Cc3ccccc3)C2)nnc1C(F)(F)F
InChIInChI=1S/C16H19F3N6OS/c17-16(18,19)14-22-23-15(25(14)20)27-10-13(26)21-12-6-7-24(9-12)8-11-4-2-1-3-5-11/h1-5,12H,6-10,20H2,(H,21,26)
InChIKeyMWRXISUIQIYYNB-UHFFFAOYSA-N
MW400.43 g/mol
LogP1.49
Rot. Bonds6

About 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpyrrolidin-3-yl)acetamide

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpyrrolidin-3-yl)acetamide (PubChem CID 24674917) has the molecular formula C16H19F3N6OS and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpyrrolidin-3-yl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpyrrolidin-3-yl)acetamide
PubChem CID24674917
Molecular FormulaC16H19F3N6OS
Molecular Weight400.43 g/mol
Exact Mass400.13
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpyrrolidin-3-yl)acetamide
SMILESNn1c(SCC(=O)NC2CCN(Cc3ccccc3)C2)nnc1C(F)(F)F
InChIInChI=1S/C16H19F3N6OS/c17-16(18,19)14-22-23-15(25(14)20)27-10-13(26)21-12-6-7-24(9-12)8-11-4-2-1-3-5-11/h1-5,12H,6-10,20H2,(H,21,26)
InChIKeyMWRXISUIQIYYNB-UHFFFAOYSA-N
XLogP1.49
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-benzylpyrrolidin-3-yl)acetamide
CID 24674910
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 25494326
2-amino-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide
CID 93027730
N-(1-benzylpyrrolidin-3-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 17479895
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8917117
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-benzylpiperidin-4-yl)acetamide
CID 16610753
N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8917123
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(2,5-difluorophenyl)sulfanylacetamide
CID 8871168
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylacetamide
CID 25348020
N-(1-benzylpiperidin-4-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8594554
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-fluorophenyl)acetamide
CID 39959483
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-ethylpiperidin-4-yl)acetamide
CID 37324380

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpyrrolidin-3-yl)acetamide?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpyrrolidin-3-yl)acetamide (CID 24674917) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpyrrolidin-3-yl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpyrrolidin-3-yl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpyrrolidin-3-yl)acetamide is Nn1c(SCC(=O)NC2CCN(Cc3ccccc3)C2)nnc1C(F)(F)F.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpyrrolidin-3-yl)acetamide?
The InChIKey is MWRXISUIQIYYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6OS/c17-16(18,19)14-22-23-15(25(14)20)27-10-13(26)21-12-6-7-24(9-12)8-11-4-2-1-3-5-11/h1-5,12H,6-10,20H2,(H,21,26).
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpyrrolidin-3-yl)acetamide?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpyrrolidin-3-yl)acetamide has a molecular weight of 400.43 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpyrrolidin-3-yl)acetamide is sourced from PubChem (CID 24674917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).